324319 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 12 12 13 14 14 15 15 16 17 13 7 10 10 11 11 17 22 8 9 10 11 12 13 18 14 19 15 20 16 16 21 17 23 24 25 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 -5.2168 0.6167 0.1142 2.223 4.0904 -1.6203 1.9521 -2.6195 -1.8855 -0.2077 2.7498 2.5601 -3.9452 -3.2109 3.9634 -4.2408 4.677 -2.3868 -1.1038 2.0103 -3.4416 4.679 4.4142 -5.2691 5.7324 1.5973 -0.2743 1.0986 -1.8339 -0.5493 -0.0474 0.0169 0.8547 -1.2916 0.3334 -0.8788 1.0514 0.496 -1.6503 1.3159 -0.7566 0.5178 1.8313 -2.0112 1.7178 -2.6268 -1.1229 2.1615 -1.0503 0.6658 -0.467 0.5936 -1.2077 -1.03 -0.5983 -0.049 0.4334 -0.3484 0.4835 -0.3111 -0.4645 1.0365 -0.1037 0.728 0.8359 0.4343 0.0346 -0.7646 0.7068 1.6926 1.1437 -1.1952 1.3414 0.629 -0.1547 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0004F2DF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.9078 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18407755941777639197 11132069 177 18113336405850990333 11471102 20 17989768895554576472 11615757 297 16988564627644559090 12236239 1 16008748013649144514 12500047 106 18342172293351929615 12507560 40 18341896315980518849 13214271 11 18409442626462514295 13296908 3 18409449202047044227 13544592 145 18338242544062469255 13583140 156 17703221931802870439 13675066 3 18408328800199305627 13760787 5 16415483765542496136 14386348 63 18410859858227634831 14573314 32 18341613698526910653 15219456 202 18342739623913374106 15242439 84 18413389812971257757 15375358 24 18410291419395712451 17834072 33 17704065226882329623 18175812 5 18411417336682696142 19026448 4 18342739632656153227 200 152 17060617793982557409 20279233 1 18412547617171512811 20645477 56 18334575724977376425 20645477 70 17775284915618813814 21033648 29 18201145629338773745 21065201 7 18186800283465897131 22289505 5 18201433636739428752 22485316 2 18334012787196739578 22854114 59 18201719587076739050 23048698 100 16774078479245891122 23402539 116 17967809466435990038 23402655 69 17989204836951122424 23557571 272 18334300880760004549 23559900 14 18409450250340850366 26918003 58 18343299262631483906 3545911 37 18412265034420248481 4214541 1 18408603669247445521 449060 50 18271526489144224104 474 4 15768344284724758274 495365 180 17916851452778896442 5104073 3 18408886213607775195 542803 24 16443066101441582140 7364860 26 18118412975343064325 77779 3 18412263956077320248 8272917 22 17346045467302230190 9709674 26 18411142467271228203 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 329.13 10.5 1.61 0.97 1.14 0.21 -0.01 -2.48 0.22 0.8 -0.04 -0.39 -0.01 1.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 703.38 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 181.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 91 85 15 82 93 46 47 3 89 54 94 27 17 80 73 71 51 90 68 2 92 45 83 20 81 9 76 25 66 16 79 69 67 7 52 87 60 5 41 84 88 11 75 21 48 6 78 63 18 8 62 86 10 26 72 49 33 50 70 77 74 4 23 12 22 30 55 58 40 34 29 44 53 64 61 14 59 57 42 24 43 32 56 38 39 65 35 31 13 28 19 37 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.18 10 0.63 11 0.62 12 -0.15 13 0.18 14 -0.15 15 -0.15 16 -0.15 17 -0.04 18 0.15 19 0.15 2 -0.23 20 0.15 21 0.15 22 0.37 23 0.15 24 0.15 25 0.15 3 -0.57 4 -0.57 5 -0.54 6 0.09 7 0.09 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 4 acceptor 1 5 donor 6 5 7 11 12 15 17 rings 6 6 8 9 13 14 16 rings 17 0 0 0 0 0 0 0 1 2